[(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate

C17H16ClF4N5O2 — CID 139564319

IUPAC[(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate
SMILES[H]/N=C(\N)O[C@H](C[C@@H](C)c1cc(NC(=O)c2ccc(Cl)cn2)cnc1F)C(F)(F)F
InChIInChI=1S/C17H16ClF4N5O2/c1-8(4-13(17(20,21)22)29-16(23)24)11-5-10(7-26-14(11)19)27-15(28)12-3-2-9(18)6-25-12/h2-3,5-8,13H,4H2,1H3,(H3,23,24)(H,27,28)/t8-,13-/m1/s1
InChIKeySVGLAOLZRLEMMG-AMIZOPFISA-N
MW433.79 g/mol
LogP3.86
Rot. Bonds6

About [(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate

[(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate (PubChem CID 139564319) has the molecular formula C17H16ClF4N5O2 and a molecular weight of 433.79 g/mol. Its IUPAC name is [(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate.

Molecular Properties

Compound Name[(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate
PubChem CID139564319
Molecular FormulaC17H16ClF4N5O2
Molecular Weight433.79 g/mol
Exact Mass433.09
IUPAC Name[(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate
SMILES[H]/N=C(\N)O[C@H](C[C@@H](C)c1cc(NC(=O)c2ccc(Cl)cn2)cnc1F)C(F)(F)F
InChIInChI=1S/C17H16ClF4N5O2/c1-8(4-13(17(20,21)22)29-16(23)24)11-5-10(7-26-14(11)19)27-15(28)12-3-2-9(18)6-25-12/h2-3,5-8,13H,4H2,1H3,(H3,23,24)(H,27,28)/t8-,13-/m1/s1
InChIKeySVGLAOLZRLEMMG-AMIZOPFISA-N
XLogP3.86
TPSA113.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.79
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S)-2,4-difluoro-1-[2-fluoro-5-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]-1-iodopentan-3-yl] carbamimidate
CID 118441130
N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 126754837
5-chloro-N-[4-fluoro-3-(hydroxymethyl)phenyl]pyridine-2-carboxamide
CID 90238140
[(3R)-3-[5-[(5-cyanopyridine-2-carbonyl)amino]-2-fluorophenyl]-1,1,1-trifluorobutan-2-yl] N'-methylcarbamimidate
CID 126693471
N-[5-[(1R,2R,6R)-4-amino-2-methyl-3-azabicyclo[4.1.0]hept-3-en-2-yl]-6-fluoro-3-pyridinyl]-5-chloropyridine-2-carboxamide
CID 122580958
ethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200789
5-(3,4-difluoroanilino)-N-(4-ethoxyphenyl)pyridine-2-carboxamide
CID 109200045
5-chloro-N-(2,6-dimethyl-4-pyridinyl)pyridine-2-carboxamide
CID 167928774
[(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate
CID 139564255
ethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane
CID 144651963
4-chloro-1-(difluoromethyl)-N-[6-fluoro-5-(4-hydroxybutan-2-yl)-3-pyridinyl]pyrazole-3-carboxamide
CID 123918989
methyl 2-chloro-3-[(5-chloropyridine-2-carbonyl)amino]propanoate
CID 103492919

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate?
The IUPAC name of [(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate (CID 139564319) is [(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate.
What is the SMILES notation for [(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate?
The canonical SMILES for [(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate is [H]/N=C(\N)O[C@H](C[C@@H](C)c1cc(NC(=O)c2ccc(Cl)cn2)cnc1F)C(F)(F)F.
What is the InChIKey of [(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate?
The InChIKey is SVGLAOLZRLEMMG-AMIZOPFISA-N. The full InChI is InChI=1S/C17H16ClF4N5O2/c1-8(4-13(17(20,21)22)29-16(23)24)11-5-10(7-26-14(11)19)27-15(28)12-3-2-9(18)6-25-12/h2-3,5-8,13H,4H2,1H3,(H3,23,24)(H,27,28)/t8-,13-/m1/s1.
What are the key properties of [(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate?
[(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate has a molecular weight of 433.79 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluoro-3-pyridinyl]-1,1,1-trifluoropentan-2-yl] carbamimidate is sourced from PubChem (CID 139564319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).